smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O ZINC000057405084 530107869 /nfs/dbraw/zinc/10/78/69/530107869.db2.gz NDIBJZOJOSRGOB-VIFPVBQESA-N 0 3 379.416 -0.578 20 5 GBBDHN CC(C(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O ZINC000057405085 530107990 /nfs/dbraw/zinc/10/79/90/530107990.db2.gz NDIBJZOJOSRGOB-SECBINFHSA-N 0 3 379.416 -0.578 20 5 GBBDHN CC(C(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000069411311 530109566 /nfs/dbraw/zinc/10/95/66/530109566.db2.gz AAGQLYAJGRYTGK-VIFPVBQESA-N 0 3 379.416 -0.578 20 5 GBBDHN CC(C(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000069411313 530109478 /nfs/dbraw/zinc/10/94/78/530109478.db2.gz AAGQLYAJGRYTGK-SECBINFHSA-N 0 3 379.416 -0.578 20 5 GBBDHN CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)Cn1cc([N+](=O)[O-])ccc1=O ZINC000263952265 1072335748 /nfs/dbraw/zinc/33/57/48/1072335748.db2.gz LEPOYMMYYCUSHD-CQSZACIVSA-N 0 3 379.417 -0.185 20 5 GBBDHN C[NH+](C)C[C@@](C)(O)C[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000269787483 530345522 /nfs/dbraw/zinc/34/55/22/530345522.db2.gz XRCSDVJDZMVLIF-AWEZNQCLSA-N 0 3 375.403 -0.043 20 5 GBBDHN C[NH+](C)C[C@](C)(O)C[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000269787486 530345513 /nfs/dbraw/zinc/34/55/13/530345513.db2.gz XRCSDVJDZMVLIF-CQSZACIVSA-N 0 3 375.403 -0.043 20 5 GBBDHN COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]C[C@](C)(O)C[NH+](C)C ZINC000273595813 530112770 /nfs/dbraw/zinc/11/27/70/530112770.db2.gz QXJVAOFPDQUHSL-AWEZNQCLSA-N 0 3 375.403 -0.028 20 5 GBBDHN COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]C[C@@](C)(O)C[NH+](C)C ZINC000273595816 530112576 /nfs/dbraw/zinc/11/25/76/530112576.db2.gz QXJVAOFPDQUHSL-CQSZACIVSA-N 0 3 375.403 -0.028 20 5 GBBDHN CCN(CCO)CCNC(=O)CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000274558483 1072599563 /nfs/dbraw/zinc/59/95/63/1072599563.db2.gz ONJLHJKVZLVSSQ-UHFFFAOYSA-N 0 3 388.446 -0.354 20 5 GBBDHN COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C[C@](C)(O)C[NH+](C)C ZINC000276444371 530131495 /nfs/dbraw/zinc/13/14/95/530131495.db2.gz YOOYQCBIPXSPQT-AWEZNQCLSA-N 0 3 375.403 -0.028 20 5 GBBDHN COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C[C@@](C)(O)C[NH+](C)C ZINC000276444373 530131579 /nfs/dbraw/zinc/13/15/79/530131579.db2.gz YOOYQCBIPXSPQT-CQSZACIVSA-N 0 3 375.403 -0.028 20 5 GBBDHN CCc1[nH]nc(C(=O)N(CCN2CCN(C)CC2)CC(=O)OC)c1[N+](=O)[O-] ZINC000281803019 1073451031 /nfs/dbraw/zinc/45/10/31/1073451031.db2.gz TVOLTNMMJBXCJM-UHFFFAOYSA-N 0 3 382.421 -0.257 20 5 GBBDHN CCc1n[nH]c(C(=O)N(CCN2CCN(C)CC2)CC(=O)OC)c1[N+](=O)[O-] ZINC000281803019 1073451029 /nfs/dbraw/zinc/45/10/29/1073451029.db2.gz TVOLTNMMJBXCJM-UHFFFAOYSA-N 0 3 382.421 -0.257 20 5 GBBDHN CC(C)Nc1nc(NCCO)nc(N2CCC(n3ccc([N+](=O)[O-])n3)CC2)n1 ZINC000376430135 1072979422 /nfs/dbraw/zinc/97/94/22/1072979422.db2.gz VXFMVYOSMZAULO-UHFFFAOYSA-N 0 3 391.436 -0.114 20 5 GBBDHN CN1CC[C@@H]2CN(C(=O)C(=O)N3CCN(c4ncccc4[N+](=O)[O-])CC3)C[C@@H]21 ZINC000411034820 1072803756 /nfs/dbraw/zinc/80/37/56/1072803756.db2.gz YBBKRUCHWARIMK-HIFRSBDPSA-N 0 3 388.428 -0.199 20 5 GBBDHN COC(=O)c1cc(NC(=O)C(=O)N2CCOC3(CNC3)C2)c(C)c([N+](=O)[O-])c1 ZINC000415876205 1073229059 /nfs/dbraw/zinc/22/90/59/1073229059.db2.gz CEYXNJCSXLVCAP-UHFFFAOYSA-N 0 3 392.368 -0.171 20 5 GBBDHN O=C(Nc1cc2c(cc1[N+](=O)[O-])OCCCO2)C(=O)N1CCOC2(CNC2)C1 ZINC000415897853 1073231687 /nfs/dbraw/zinc/23/16/87/1073231687.db2.gz SNQJCFBUVICNOV-UHFFFAOYSA-N 0 3 392.368 -0.105 20 5 GBBDHN O=C(NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NC[C@H]1CNCCO1 ZINC000417285239 1073302566 /nfs/dbraw/zinc/30/25/66/1073302566.db2.gz UCZQMJJADPSWJN-GFCCVEGCSA-N 0 3 387.418 -0.839 20 5 GBBDHN O=C(NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NC[C@@H]1CNCCO1 ZINC000417285240 1073303114 /nfs/dbraw/zinc/30/31/14/1073303114.db2.gz UCZQMJJADPSWJN-LBPRGKRZSA-N 0 3 387.418 -0.839 20 5 GBBDHN O=C(NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N1CCOC2(CNC2)C1 ZINC000417287438 1073303540 /nfs/dbraw/zinc/30/35/40/1073303540.db2.gz WQXQOQYAEYDHFC-UHFFFAOYSA-N 0 3 399.429 -0.743 20 5 GBBDHN O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NC[C@H]1CNCCO1 ZINC000417323059 1073303900 /nfs/dbraw/zinc/30/39/00/1073303900.db2.gz NVIQJGURBWGMOS-GFCCVEGCSA-N 0 3 387.418 -0.839 20 5 GBBDHN O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NC[C@@H]1CNCCO1 ZINC000417323065 1073304092 /nfs/dbraw/zinc/30/40/92/1073304092.db2.gz NVIQJGURBWGMOS-LBPRGKRZSA-N 0 3 387.418 -0.839 20 5 GBBDHN O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCOC2(CNC2)C1 ZINC000417323714 1073303987 /nfs/dbraw/zinc/30/39/87/1073303987.db2.gz OWRKKYQPYPMHPG-UHFFFAOYSA-N 0 3 399.429 -0.743 20 5 GBBDHN O=C(NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])NC[C@H]1CNCCO1 ZINC000417684808 1073314417 /nfs/dbraw/zinc/31/44/17/1073314417.db2.gz XOAMNMBIGVJPKS-LLVKDONJSA-N 0 3 387.418 -0.839 20 5 GBBDHN O=C(NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])NC[C@@H]1CNCCO1 ZINC000417684809 1073314309 /nfs/dbraw/zinc/31/43/09/1073314309.db2.gz XOAMNMBIGVJPKS-NSHDSACASA-N 0 3 387.418 -0.839 20 5 GBBDHN Cc1ccc(NCCCNC(=O)C(=O)NC[C@H]2CNCCO2)c([N+](=O)[O-])c1 ZINC000419455285 1072166363 /nfs/dbraw/zinc/16/63/63/1072166363.db2.gz ONUDSGZFQRFNTI-CYBMUJFWSA-N 0 3 379.417 -0.074 20 5 GBBDHN Cc1ccc(NCCCNC(=O)C(=O)NC[C@@H]2CNCCO2)c([N+](=O)[O-])c1 ZINC000419455286 1072166390 /nfs/dbraw/zinc/16/63/90/1072166390.db2.gz ONUDSGZFQRFNTI-ZDUSSCGKSA-N 0 3 379.417 -0.074 20 5 GBBDHN O=C(NC[C@@H]1CNCCO1)C(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1 ZINC000420198156 1072267200 /nfs/dbraw/zinc/26/72/00/1072267200.db2.gz KSHRPESYKKZORP-HNNXBMFYSA-N 0 3 377.401 -0.652 20 5 GBBDHN O=C(NC[C@H]1CNCCO1)C(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1 ZINC000420198160 1072266717 /nfs/dbraw/zinc/26/67/17/1072266717.db2.gz KSHRPESYKKZORP-OAHLLOKOSA-N 0 3 377.401 -0.652 20 5 GBBDHN O=C(NC[C@H]1CNCCO1)C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000420205728 1072269135 /nfs/dbraw/zinc/26/91/35/1072269135.db2.gz SBCHDKUOCTUSRQ-CYBMUJFWSA-N 0 3 377.401 -0.652 20 5 GBBDHN O=C(NC[C@@H]1CNCCO1)C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000420205730 1072269004 /nfs/dbraw/zinc/26/90/04/1072269004.db2.gz SBCHDKUOCTUSRQ-ZDUSSCGKSA-N 0 3 377.401 -0.652 20 5 GBBDHN CC(C(=O)N(C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O ZINC000421975855 530126970 /nfs/dbraw/zinc/12/69/70/530126970.db2.gz FCQIJPHKCXIDJC-JTQLQIEISA-N 0 3 393.443 -0.235 20 5 GBBDHN CC(C(=O)N(C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O ZINC000421975867 530127536 /nfs/dbraw/zinc/12/75/36/530127536.db2.gz FCQIJPHKCXIDJC-SNVBAGLBSA-N 0 3 393.443 -0.235 20 5 GBBDHN CN(CCNC(=O)C(=O)N1CCN(c2ncccc2[N+](=O)[O-])CC1)C1CC1 ZINC000422266319 1072434209 /nfs/dbraw/zinc/43/42/09/1072434209.db2.gz WHHCNKOVIWORPG-UHFFFAOYSA-N 0 3 376.417 -0.151 20 5 GBBDHN O=C(C(=O)N1CCCNCC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])s2)CC1 ZINC000423609887 1072545455 /nfs/dbraw/zinc/54/54/55/1072545455.db2.gz LZZVEZRFMRHZBF-UHFFFAOYSA-N 0 3 395.441 -0.237 20 5 GBBDHN O=C(C(=O)N1CCCNCC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000423614559 1072546572 /nfs/dbraw/zinc/54/65/72/1072546572.db2.gz STDQEKIKHGNXQT-UHFFFAOYSA-N 0 3 389.412 -0.299 20 5 GBBDHN O=C(C(=O)N1CCCNCC1)N1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000423615098 1072546763 /nfs/dbraw/zinc/54/67/63/1072546763.db2.gz UBAMUEGRFBEJJV-UHFFFAOYSA-N 0 3 389.412 -0.299 20 5 GBBDHN O=C(NC[C@@H]1CNCCO1)[C@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000423993787 1072578346 /nfs/dbraw/zinc/57/83/46/1072578346.db2.gz RFWKMZLMYYQRMR-DZGCQCFKSA-N 0 3 398.441 -0.148 20 5 GBBDHN O=C(NC[C@H]1CNCCO1)[C@@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000423993798 1072578396 /nfs/dbraw/zinc/57/83/96/1072578396.db2.gz RFWKMZLMYYQRMR-HIFRSBDPSA-N 0 3 398.441 -0.148 20 5 GBBDHN O=C(NC[C@H]1CNCCO1)[C@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000423993801 1072578781 /nfs/dbraw/zinc/57/87/81/1072578781.db2.gz RFWKMZLMYYQRMR-UKRRQHHQSA-N 0 3 398.441 -0.148 20 5 GBBDHN O=C(NC[C@@H]1CNCCO1)[C@@H]1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000423993804 1072578366 /nfs/dbraw/zinc/57/83/66/1072578366.db2.gz RFWKMZLMYYQRMR-ZFWWWQNUSA-N 0 3 398.441 -0.148 20 5 GBBDHN CCn1cc([N+](=O)[O-])c(C(=O)N[C@@H]2CC(=O)N(CCN(C)CCOC)C2)n1 ZINC000425314473 1072678613 /nfs/dbraw/zinc/67/86/13/1072678613.db2.gz JRJSOGICNQKCRY-GFCCVEGCSA-N 0 3 382.421 -0.280 20 5 GBBDHN CCn1cc([N+](=O)[O-])c(C(=O)N[C@H]2CC(=O)N(CCN(C)CCOC)C2)n1 ZINC000425314913 1072679241 /nfs/dbraw/zinc/67/92/41/1072679241.db2.gz JRJSOGICNQKCRY-LBPRGKRZSA-N 0 3 382.421 -0.280 20 5 GBBDHN CNc1nc(C(=O)N[C@@H]2CC(=O)N(CCN(C)CCOC)C2)ccc1[N+](=O)[O-] ZINC000425321847 1072682629 /nfs/dbraw/zinc/68/26/29/1072682629.db2.gz SOFRMPOZXKEAOE-GFCCVEGCSA-N 0 3 394.432 -0.060 20 5 GBBDHN CNc1nc(C(=O)N[C@H]2CC(=O)N(CCN(C)CCOC)C2)ccc1[N+](=O)[O-] ZINC000425321848 1072682827 /nfs/dbraw/zinc/68/28/27/1072682827.db2.gz SOFRMPOZXKEAOE-LBPRGKRZSA-N 0 3 394.432 -0.060 20 5 GBBDHN CS(=O)(=O)c1ccc(NCCNC(=O)C[C@@H]2CNCCO2)c([N+](=O)[O-])c1 ZINC000429676840 1073302605 /nfs/dbraw/zinc/30/26/05/1073302605.db2.gz LSSDERKEJQAAIU-LLVKDONJSA-N 0 3 386.430 -0.095 20 5 GBBDHN CS(=O)(=O)c1ccc(NCCNC(=O)C[C@H]2CNCCO2)c([N+](=O)[O-])c1 ZINC000429676841 1073302536 /nfs/dbraw/zinc/30/25/36/1073302536.db2.gz LSSDERKEJQAAIU-NSHDSACASA-N 0 3 386.430 -0.095 20 5 GBBDHN C[NH+](C)CCNC(=O)Cn1cc(NC(=O)c2cc([N+](=O)[O-])c[n-]c2=O)cn1 ZINC000439478548 1072952452 /nfs/dbraw/zinc/95/24/52/1072952452.db2.gz YIMXAUOOOZECRI-UHFFFAOYSA-N 0 3 377.361 -0.178 20 5 GBBDHN O=C(CN1CCCN(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1)N1CCCC1 ZINC000441168472 1073630384 /nfs/dbraw/zinc/63/03/84/1073630384.db2.gz AQPZYRYIDBJOLZ-INIZCTEOSA-N 0 3 380.449 -0.218 20 5 GBBDHN O=C(CN1CCCN(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1)N1CCCC1 ZINC000441168474 1073630326 /nfs/dbraw/zinc/63/03/26/1073630326.db2.gz AQPZYRYIDBJOLZ-MRXNPFEDSA-N 0 3 380.449 -0.218 20 5 GBBDHN CS(=O)(=O)NCC[C@@H]1CCCCN1C[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000441225561 530303350 /nfs/dbraw/zinc/30/33/50/530303350.db2.gz JKNSWULPRFKZLF-GXTWGEPZSA-N 0 3 375.451 -0.054 20 5 GBBDHN CS(=O)(=O)NCC[C@@H]1CCCCN1C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000441225563 530303092 /nfs/dbraw/zinc/30/30/92/530303092.db2.gz JKNSWULPRFKZLF-JSGCOSHPSA-N 0 3 375.451 -0.054 20 5 GBBDHN CS(=O)(=O)NCC[C@H]1CCCCN1C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000441225565 530303246 /nfs/dbraw/zinc/30/32/46/530303246.db2.gz JKNSWULPRFKZLF-OCCSQVGLSA-N 0 3 375.451 -0.054 20 5 GBBDHN CS(=O)(=O)NCC[C@H]1CCCCN1C[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000441225566 530303020 /nfs/dbraw/zinc/30/30/20/530303020.db2.gz JKNSWULPRFKZLF-TZMCWYRMSA-N 0 3 375.451 -0.054 20 5 GBBDHN C[NH+](C)CCNC(=O)Cn1cc(NC(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)cn1 ZINC000445021845 1073557693 /nfs/dbraw/zinc/55/76/93/1073557693.db2.gz SASMYVIYQUVFSI-UHFFFAOYSA-N 0 3 377.361 -0.178 20 5 GBBDHN CN(C[C@@H]1CCCN(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1)S(C)(=O)=O ZINC000511090630 530078062 /nfs/dbraw/zinc/07/80/62/530078062.db2.gz NFPAMLMEMCAFOE-GXTWGEPZSA-N 0 3 375.451 -0.244 20 5 GBBDHN CN(C[C@@H]1CCCN(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1)S(C)(=O)=O ZINC000511090641 530078156 /nfs/dbraw/zinc/07/81/56/530078156.db2.gz NFPAMLMEMCAFOE-JSGCOSHPSA-N 0 3 375.451 -0.244 20 5 GBBDHN CN(C[C@H]1CCCN(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1)S(C)(=O)=O ZINC000511090644 530077891 /nfs/dbraw/zinc/07/78/91/530077891.db2.gz NFPAMLMEMCAFOE-OCCSQVGLSA-N 0 3 375.451 -0.244 20 5 GBBDHN CN(C[C@H]1CCCN(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)C1)S(C)(=O)=O ZINC000511090649 530077834 /nfs/dbraw/zinc/07/78/34/530077834.db2.gz NFPAMLMEMCAFOE-TZMCWYRMSA-N 0 3 375.451 -0.244 20 5 GBBDHN N[C@H]1C[C@H]2CN(C(=O)C(=O)NCc3ccc([N+](=O)[O-])cc3Cl)CCN2C1=O ZINC000516665313 1072792160 /nfs/dbraw/zinc/79/21/60/1072792160.db2.gz ZHICRWYUONCSRY-AAEUAGOBSA-N 0 3 395.803 -0.365 20 5 GBBDHN N[C@@H]1C[C@@H]2CN(C(=O)C(=O)NCc3ccc([N+](=O)[O-])cc3Cl)CCN2C1=O ZINC000516665314 1072791992 /nfs/dbraw/zinc/79/19/92/1072791992.db2.gz ZHICRWYUONCSRY-DGCLKSJQSA-N 0 3 395.803 -0.365 20 5 GBBDHN N[C@@H]1C[C@H]2CN(C(=O)C(=O)NCc3ccc([N+](=O)[O-])cc3Cl)CCN2C1=O ZINC000516665315 1072792050 /nfs/dbraw/zinc/79/20/50/1072792050.db2.gz ZHICRWYUONCSRY-WCQYABFASA-N 0 3 395.803 -0.365 20 5 GBBDHN N[C@H]1C[C@@H]2CN(C(=O)C(=O)NCc3ccc([N+](=O)[O-])cc3Cl)CCN2C1=O ZINC000516665316 1072792121 /nfs/dbraw/zinc/79/21/21/1072792121.db2.gz ZHICRWYUONCSRY-YPMHNXCESA-N 0 3 395.803 -0.365 20 5 GBBDHN CC(C)NS(=O)(=O)NCCNC[C@@H](O)COc1cccc([N+](=O)[O-])c1 ZINC000517359728 530130819 /nfs/dbraw/zinc/13/08/19/530130819.db2.gz NXULDOSHHBQFGL-CYBMUJFWSA-N 0 3 376.435 -0.244 20 5 GBBDHN CC(C)NS(=O)(=O)NCCNC[C@H](O)COc1cccc([N+](=O)[O-])c1 ZINC000517359729 530131100 /nfs/dbraw/zinc/13/11/00/530131100.db2.gz NXULDOSHHBQFGL-ZDUSSCGKSA-N 0 3 376.435 -0.244 20 5 GBBDHN N[C@@H]1C[C@@H]2CN(C(=O)[C@H]3CCCN3C(=O)c3ccc([N+](=O)[O-])o3)CCN2C1=O ZINC000517395914 1072862539 /nfs/dbraw/zinc/86/25/39/1072862539.db2.gz VHFQTBRDLOHHGM-IJLUTSLNSA-N 0 3 391.384 -0.437 20 5 GBBDHN N[C@@H]1C[C@H]2CN(C(=O)[C@H]3CCCN3C(=O)c3ccc([N+](=O)[O-])o3)CCN2C1=O ZINC000517395915 1072863015 /nfs/dbraw/zinc/86/30/15/1072863015.db2.gz VHFQTBRDLOHHGM-QJPTWQEYSA-N 0 3 391.384 -0.437 20 5 GBBDHN N[C@@H]1C[C@H]2CN(C(=O)[C@@H]3CCCN3C(=O)c3ccc([N+](=O)[O-])o3)CCN2C1=O ZINC000517395916 1072862366 /nfs/dbraw/zinc/86/23/66/1072862366.db2.gz VHFQTBRDLOHHGM-TUAOUCFPSA-N 0 3 391.384 -0.437 20 5 GBBDHN N[C@@H]1C[C@@H]2CN(C(=O)[C@@H]3CCCN3C(=O)c3ccc([N+](=O)[O-])o3)CCN2C1=O ZINC000517395917 1072862696 /nfs/dbraw/zinc/86/26/96/1072862696.db2.gz VHFQTBRDLOHHGM-UTUOFQBUSA-N 0 3 391.384 -0.437 20 5 GBBDHN CCOc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N1CCN2C(=O)[C@@H](N)C[C@@H]2C1 ZINC000517759755 1072884429 /nfs/dbraw/zinc/88/44/29/1072884429.db2.gz VIYCBAQNHRUWHQ-NEPJUHHUSA-N 0 3 391.384 -0.298 20 5 GBBDHN CCOc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N1CCN2C(=O)[C@H](N)C[C@H]2C1 ZINC000517759758 1072884986 /nfs/dbraw/zinc/88/49/86/1072884986.db2.gz VIYCBAQNHRUWHQ-NWDGAFQWSA-N 0 3 391.384 -0.298 20 5 GBBDHN CCOc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N1CCN2C(=O)[C@@H](N)C[C@H]2C1 ZINC000517759759 1072884711 /nfs/dbraw/zinc/88/47/11/1072884711.db2.gz VIYCBAQNHRUWHQ-RYUDHWBXSA-N 0 3 391.384 -0.298 20 5 GBBDHN CCOc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N1CCN2C(=O)[C@H](N)C[C@@H]2C1 ZINC000517759760 1072885042 /nfs/dbraw/zinc/88/50/42/1072885042.db2.gz VIYCBAQNHRUWHQ-VXGBXAGGSA-N 0 3 391.384 -0.298 20 5 GBBDHN COC(=O)COc1ccc(CN2CCN3C(=O)[C@H](N)C[C@@H]3C2)cc1[N+](=O)[O-] ZINC000518217761 1072920317 /nfs/dbraw/zinc/92/03/17/1072920317.db2.gz WOMDWAHBEACSNA-CHWSQXEVSA-N 0 3 378.385 -0.110 20 5 GBBDHN COC(=O)COc1ccc(CN2CCN3C(=O)[C@@H](N)C[C@@H]3C2)cc1[N+](=O)[O-] ZINC000518217762 1072921260 /nfs/dbraw/zinc/92/12/60/1072921260.db2.gz WOMDWAHBEACSNA-OLZOCXBDSA-N 0 3 378.385 -0.110 20 5 GBBDHN COC(=O)COc1ccc(CN2CCN3C(=O)[C@H](N)C[C@H]3C2)cc1[N+](=O)[O-] ZINC000518217763 1072921098 /nfs/dbraw/zinc/92/10/98/1072921098.db2.gz WOMDWAHBEACSNA-QWHCGFSZSA-N 0 3 378.385 -0.110 20 5 GBBDHN COC(=O)COc1ccc(CN2CCN3C(=O)[C@@H](N)C[C@H]3C2)cc1[N+](=O)[O-] ZINC000518217764 1072921184 /nfs/dbraw/zinc/92/11/84/1072921184.db2.gz WOMDWAHBEACSNA-STQMWFEESA-N 0 3 378.385 -0.110 20 5 GBBDHN Cc1cc(C(=O)NCC(=O)N2CCN3C(=O)[C@H](N)C[C@@H]3C2)ccc1[N+](=O)[O-] ZINC000519000368 1072971628 /nfs/dbraw/zinc/97/16/28/1072971628.db2.gz CBSCKUYELRLNBS-CHWSQXEVSA-N 0 3 375.385 -0.597 20 5 GBBDHN Cc1cc(C(=O)NCC(=O)N2CCN3C(=O)[C@@H](N)C[C@@H]3C2)ccc1[N+](=O)[O-] ZINC000519000369 1072971608 /nfs/dbraw/zinc/97/16/08/1072971608.db2.gz CBSCKUYELRLNBS-OLZOCXBDSA-N 0 3 375.385 -0.597 20 5 GBBDHN Cc1cc(C(=O)NCC(=O)N2CCN3C(=O)[C@H](N)C[C@H]3C2)ccc1[N+](=O)[O-] ZINC000519000370 1072971969 /nfs/dbraw/zinc/97/19/69/1072971969.db2.gz CBSCKUYELRLNBS-QWHCGFSZSA-N 0 3 375.385 -0.597 20 5 GBBDHN Cc1cc(C(=O)NCC(=O)N2CCN3C(=O)[C@@H](N)C[C@H]3C2)ccc1[N+](=O)[O-] ZINC000519000371 1072971820 /nfs/dbraw/zinc/97/18/20/1072971820.db2.gz CBSCKUYELRLNBS-STQMWFEESA-N 0 3 375.385 -0.597 20 5 GBBDHN Cc1c(C(=O)N2CCN3C(=O)[C@@H](N)C[C@H]3C2)nnn1-c1cccc([N+](=O)[O-])c1 ZINC000519836120 1073091230 /nfs/dbraw/zinc/09/12/30/1073091230.db2.gz ZZOONSBOGWBWTM-KBPBESRZSA-N 0 3 385.384 -0.132 20 5 GBBDHN Cc1c(C(=O)N2CCN3C(=O)[C@@H](N)C[C@@H]3C2)nnn1-c1cccc([N+](=O)[O-])c1 ZINC000519836122 1073091662 /nfs/dbraw/zinc/09/16/62/1073091662.db2.gz ZZOONSBOGWBWTM-KGLIPLIRSA-N 0 3 385.384 -0.132 20 5 GBBDHN Cc1c(C(=O)N2CCN3C(=O)[C@H](N)C[C@H]3C2)nnn1-c1cccc([N+](=O)[O-])c1 ZINC000519836125 1073091772 /nfs/dbraw/zinc/09/17/72/1073091772.db2.gz ZZOONSBOGWBWTM-UONOGXRCSA-N 0 3 385.384 -0.132 20 5 GBBDHN Cc1c(C(=O)N2CCN3C(=O)[C@H](N)C[C@@H]3C2)nnn1-c1cccc([N+](=O)[O-])c1 ZINC000519836128 1073091637 /nfs/dbraw/zinc/09/16/37/1073091637.db2.gz ZZOONSBOGWBWTM-ZIAGYGMSSA-N 0 3 385.384 -0.132 20 5 GBBDHN CN(C)[C@H]1CN(C(=O)CN(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)C[C@@H]1O ZINC000521459419 1073270522 /nfs/dbraw/zinc/27/05/22/1073270522.db2.gz WIRRMJZYSPUSTR-KBPBESRZSA-N 0 3 386.430 -0.651 20 5 GBBDHN Cc1c(C(=O)NCCCN2CCN(C)CC2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000522848283 1073459173 /nfs/dbraw/zinc/45/91/73/1073459173.db2.gz ZTTFXLZSQQPRHX-UHFFFAOYSA-N 0 3 399.473 -0.082 20 5 GBBDHN O=C(CN1CCCC1)N1CCN(S(=O)(=O)c2cccnc2[N+](=O)[O-])CC1 ZINC000525189236 1073614672 /nfs/dbraw/zinc/61/46/72/1073614672.db2.gz PALQRHHUIHBMCY-UHFFFAOYSA-N 0 3 383.430 -0.082 20 5 GBBDHN CN1CCC[C@@H]1C(=O)N1CCN(S(=O)(=O)c2cccnc2[N+](=O)[O-])CC1 ZINC000531941281 1073825064 /nfs/dbraw/zinc/82/50/64/1073825064.db2.gz BGUFWIVPPKQTRO-GFCCVEGCSA-N 0 3 383.430 -0.083 20 5 GBBDHN CN1CCC[C@H]1C(=O)N1CCN(S(=O)(=O)c2cccnc2[N+](=O)[O-])CC1 ZINC000531941282 1073824646 /nfs/dbraw/zinc/82/46/46/1073824646.db2.gz BGUFWIVPPKQTRO-LBPRGKRZSA-N 0 3 383.430 -0.083 20 5 GBBDHN CN1CCC[C@H]1C(=O)N1CCN(c2cccc([N+](=O)[O-])c2S(N)(=O)=O)CC1 ZINC000531966382 1073825115 /nfs/dbraw/zinc/82/51/15/1073825115.db2.gz JKVNRPPCMGJZND-AWEZNQCLSA-N 0 3 397.457 -0.015 20 5 GBBDHN CN1CCC[C@@H]1C(=O)N1CCN(c2cccc([N+](=O)[O-])c2S(N)(=O)=O)CC1 ZINC000531966383 1073824555 /nfs/dbraw/zinc/82/45/55/1073824555.db2.gz JKVNRPPCMGJZND-CQSZACIVSA-N 0 3 397.457 -0.015 20 5 GBBDHN NS(=O)(=O)c1ccc([N+](=O)[O-])cc1N1CCN(C(=O)CN2CCCC2)CC1 ZINC000541115094 1073148836 /nfs/dbraw/zinc/14/88/36/1073148836.db2.gz MTLQANOJDRGIDI-UHFFFAOYSA-N 0 3 397.457 -0.013 20 5 GBBDHN COC(=O)c1cn(C2CCN(C[C@@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)nn1 ZINC000544759650 1073305285 /nfs/dbraw/zinc/30/52/85/1073305285.db2.gz OHECPOGLCXJJOC-CYBMUJFWSA-N 0 3 379.377 -0.133 20 5 GBBDHN O=[N+]([O-])c1cnn(C[C@H](O)CNCCNS(=O)(=O)c2cccs2)c1 ZINC000566114280 530142117 /nfs/dbraw/zinc/14/21/17/530142117.db2.gz FCDZPWUATJHNLR-LLVKDONJSA-N 0 3 375.432 -0.218 20 5 GBBDHN O=[N+]([O-])c1cnn(C[C@@H](O)CNCCNS(=O)(=O)c2cccs2)c1 ZINC000566114281 530141982 /nfs/dbraw/zinc/14/19/82/530141982.db2.gz FCDZPWUATJHNLR-NSHDSACASA-N 0 3 375.432 -0.218 20 5 GBBDHN CC(C)NS(=O)(=O)NCCNC[C@@H](O)COc1ccccc1[N+](=O)[O-] ZINC000568382818 530190081 /nfs/dbraw/zinc/19/00/81/530190081.db2.gz NXQMURDZUINRPD-GFCCVEGCSA-N 0 3 376.435 -0.244 20 5 GBBDHN CC(C)NS(=O)(=O)NCCNC[C@H](O)COc1ccccc1[N+](=O)[O-] ZINC000568382819 530190223 /nfs/dbraw/zinc/19/02/23/530190223.db2.gz NXQMURDZUINRPD-LBPRGKRZSA-N 0 3 376.435 -0.244 20 5 GBBDHN N[C@@H]1C[C@H]2CN(C(=O)C(=O)NCCc3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000569260356 1073605361 /nfs/dbraw/zinc/60/53/61/1073605361.db2.gz RJRMJYBASUZWDM-UONOGXRCSA-N 0 3 375.385 -0.976 20 5 GBBDHN O=[N+]([O-])c1cnn(C[C@H](O)CNC[C@H](O)CS(=O)(=O)c2cccs2)c1 ZINC000571445771 530197955 /nfs/dbraw/zinc/19/79/55/530197955.db2.gz NWRDQHNRKWSZFH-NEPJUHHUSA-N 0 3 390.443 -0.362 20 5 GBBDHN O=[N+]([O-])c1cnn(C[C@@H](O)CNC[C@@H](O)CS(=O)(=O)c2cccs2)c1 ZINC000571445777 530210494 /nfs/dbraw/zinc/21/04/94/530210494.db2.gz NWRDQHNRKWSZFH-NWDGAFQWSA-N 0 3 390.443 -0.362 20 5 GBBDHN O=[N+]([O-])c1cnn(C[C@@H](O)CNC[C@H](O)CS(=O)(=O)c2cccs2)c1 ZINC000571445779 530197793 /nfs/dbraw/zinc/19/77/93/530197793.db2.gz NWRDQHNRKWSZFH-RYUDHWBXSA-N 0 3 390.443 -0.362 20 5 GBBDHN O=[N+]([O-])c1cnn(C[C@H](O)CNC[C@@H](O)CS(=O)(=O)c2cccs2)c1 ZINC000571445781 530197883 /nfs/dbraw/zinc/19/78/83/530197883.db2.gz NWRDQHNRKWSZFH-VXGBXAGGSA-N 0 3 390.443 -0.362 20 5 GBBDHN O=[N+]([O-])c1cnn(C[C@@H](O)CNCCS(=O)(=O)NC[C@H]2CCCCO2)c1 ZINC000572029709 1073662893 /nfs/dbraw/zinc/66/28/93/1073662893.db2.gz ZCCZWTITJODFET-UONOGXRCSA-N 0 3 391.450 -0.770 20 5 GBBDHN Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)C(=O)N1CCN2C(=O)[C@@H](N)C[C@@H]2C1 ZINC000572900578 1072419647 /nfs/dbraw/zinc/41/96/47/1072419647.db2.gz KAOPCDUJUSRCNB-NEPJUHHUSA-N 0 3 375.385 -0.079 20 5 GBBDHN Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)C(=O)N1CCN2C(=O)[C@H](N)C[C@@H]2C1 ZINC000572900581 1072419177 /nfs/dbraw/zinc/41/91/77/1072419177.db2.gz KAOPCDUJUSRCNB-VXGBXAGGSA-N 0 3 375.385 -0.079 20 5 GBBDHN CN1CCN(C[C@@H](O)CNCCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000573239064 1072556601 /nfs/dbraw/zinc/55/66/01/1072556601.db2.gz QQSOXFSRJRFJKI-HNNXBMFYSA-N 0 3 386.474 -0.434 20 5 GBBDHN CN1CCN(C[C@H](O)CNCCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000573239065 1072556681 /nfs/dbraw/zinc/55/66/81/1072556681.db2.gz QQSOXFSRJRFJKI-OAHLLOKOSA-N 0 3 386.474 -0.434 20 5 GBBDHN N[C@@H]1C[C@H]2CN(C(=O)c3cccc([N+](=O)[O-])c3N3CCOCC3)CCN2C1=O ZINC000573579117 1073841516 /nfs/dbraw/zinc/84/15/16/1073841516.db2.gz OTELUNSSURGFDG-GXTWGEPZSA-N 0 3 389.412 -0.185 20 5 GBBDHN N[C@H]1C[C@H]2CN(C(=O)c3cccc([N+](=O)[O-])c3N3CCOCC3)CCN2C1=O ZINC000573579118 1073841146 /nfs/dbraw/zinc/84/11/46/1073841146.db2.gz OTELUNSSURGFDG-JSGCOSHPSA-N 0 3 389.412 -0.185 20 5 GBBDHN N[C@H]1C[C@@H]2CN(C(=O)c3cccc([N+](=O)[O-])c3N3CCOCC3)CCN2C1=O ZINC000573579119 1073841089 /nfs/dbraw/zinc/84/10/89/1073841089.db2.gz OTELUNSSURGFDG-OCCSQVGLSA-N 0 3 389.412 -0.185 20 5 GBBDHN N[C@@H]1C[C@@H]2CN(C(=O)c3cccc([N+](=O)[O-])c3N3CCOCC3)CCN2C1=O ZINC000573579120 1073841715 /nfs/dbraw/zinc/84/17/15/1073841715.db2.gz OTELUNSSURGFDG-TZMCWYRMSA-N 0 3 389.412 -0.185 20 5 GBBDHN Cc1c(C(=O)NC[C@]2(O)CN3CCC2CC3)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000573644751 1073843780 /nfs/dbraw/zinc/84/37/80/1073843780.db2.gz CJSRHDQNAQVCQB-INIZCTEOSA-N 0 3 398.441 -0.263 20 5 GBBDHN Cc1c(C(=O)NC[C@@]2(O)CN3CCC2CC3)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000573644752 1073843721 /nfs/dbraw/zinc/84/37/21/1073843721.db2.gz CJSRHDQNAQVCQB-MRXNPFEDSA-N 0 3 398.441 -0.263 20 5 GBBDHN N[C@@H]1C[C@@H]2CN(CC(=O)Nc3cc4c(cc3[N+](=O)[O-])OCO4)CCN2C1=O ZINC000573698858 1073845135 /nfs/dbraw/zinc/84/51/35/1073845135.db2.gz FNTLWUZMHLOJDH-NXEZZACHSA-N 0 3 377.357 -0.494 20 5 GBBDHN N[C@H]1C[C@H]2CN(CC(=O)Nc3cc4c(cc3[N+](=O)[O-])OCO4)CCN2C1=O ZINC000573698859 1073845400 /nfs/dbraw/zinc/84/54/00/1073845400.db2.gz FNTLWUZMHLOJDH-UWVGGRQHSA-N 0 3 377.357 -0.494 20 5 GBBDHN N[C@@H]1C[C@H]2CN(CC(=O)Nc3cc4c(cc3[N+](=O)[O-])OCO4)CCN2C1=O ZINC000573698860 1073845177 /nfs/dbraw/zinc/84/51/77/1073845177.db2.gz FNTLWUZMHLOJDH-VHSXEESVSA-N 0 3 377.357 -0.494 20 5 GBBDHN N[C@H]1C[C@@H]2CN(CC(=O)Nc3cc4c(cc3[N+](=O)[O-])OCO4)CCN2C1=O ZINC000573698861 1073845157 /nfs/dbraw/zinc/84/51/57/1073845157.db2.gz FNTLWUZMHLOJDH-ZJUUUORDSA-N 0 3 377.357 -0.494 20 5 GBBDHN N[C@H]1C[C@@H]2CN(S(=O)(=O)c3cc4c(cc3[N+](=O)[O-])OCCO4)CCN2C1=O ZINC000575882299 1073927110 /nfs/dbraw/zinc/92/71/10/1073927110.db2.gz PNPLSQJVCARCAH-ZJUUUORDSA-N 0 3 398.397 -0.702 20 5 GBBDHN O=[N+]([O-])c1cnn(C[C@H](O)CNCCS(=O)(=O)N2CCSCC2)c1 ZINC000578619502 530078955 /nfs/dbraw/zinc/07/89/55/530078955.db2.gz SMYUFMCYERVHIB-GFCCVEGCSA-N 0 3 379.464 -0.880 20 5 GBBDHN O=[N+]([O-])c1cnn(C[C@@H](O)CNCCS(=O)(=O)N2CCSCC2)c1 ZINC000578619503 530079147 /nfs/dbraw/zinc/07/91/47/530079147.db2.gz SMYUFMCYERVHIB-LBPRGKRZSA-N 0 3 379.464 -0.880 20 5 GBBDHN NC(=O)c1ccc(SCC(=O)N2CCN3C(=O)[C@H](N)C[C@@H]3C2)c([N+](=O)[O-])c1 ZINC000579495517 1072438920 /nfs/dbraw/zinc/43/89/20/1072438920.db2.gz DHXONJOILZMARN-GHMZBOCLSA-N 0 3 393.425 -0.444 20 5 GBBDHN NC(=O)c1ccc(SCC(=O)N2CCN3C(=O)[C@@H](N)C[C@@H]3C2)c([N+](=O)[O-])c1 ZINC000579495518 1072438472 /nfs/dbraw/zinc/43/84/72/1072438472.db2.gz DHXONJOILZMARN-MNOVXSKESA-N 0 3 393.425 -0.444 20 5 GBBDHN N[C@H]1C[C@H]2CN(C(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000579853400 1072493803 /nfs/dbraw/zinc/49/38/03/1072493803.db2.gz ODSLGLRSHUJBQD-KBPBESRZSA-N 0 3 375.385 -0.515 20 5 GBBDHN N[C@H]1C[C@@H]2CN(C(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000579853401 1072493936 /nfs/dbraw/zinc/49/39/36/1072493936.db2.gz ODSLGLRSHUJBQD-KGLIPLIRSA-N 0 3 375.385 -0.515 20 5 GBBDHN N[C@@H]1C[C@H]2CN(C(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000579853402 1072494439 /nfs/dbraw/zinc/49/44/39/1072494439.db2.gz ODSLGLRSHUJBQD-UONOGXRCSA-N 0 3 375.385 -0.515 20 5 GBBDHN N[C@@H]1C[C@@H]2CN(C(=O)CCNC(=O)c3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000579853403 1072194996 /nfs/dbraw/zinc/19/49/96/1072194996.db2.gz ODSLGLRSHUJBQD-ZIAGYGMSSA-N 0 3 375.385 -0.515 20 5 GBBDHN Cc1c(CNC(=O)C(=O)N2CCN3C(=O)[C@H](N)C[C@@H]3C2)cccc1[N+](=O)[O-] ZINC000580215552 1072436682 /nfs/dbraw/zinc/43/66/82/1072436682.db2.gz LWYASZWRADEVLC-CHWSQXEVSA-N 0 3 375.385 -0.710 20 5 GBBDHN Cc1c(CNC(=O)C(=O)N2CCN3C(=O)[C@@H](N)C[C@@H]3C2)cccc1[N+](=O)[O-] ZINC000580215557 1072436607 /nfs/dbraw/zinc/43/66/07/1072436607.db2.gz LWYASZWRADEVLC-OLZOCXBDSA-N 0 3 375.385 -0.710 20 5 GBBDHN Cc1c(CNC(=O)C(=O)N2CCN3C(=O)[C@H](N)C[C@H]3C2)cccc1[N+](=O)[O-] ZINC000580215558 1072436808 /nfs/dbraw/zinc/43/68/08/1072436808.db2.gz LWYASZWRADEVLC-QWHCGFSZSA-N 0 3 375.385 -0.710 20 5 GBBDHN Cc1c(CNC(=O)C(=O)N2CCN3C(=O)[C@@H](N)C[C@H]3C2)cccc1[N+](=O)[O-] ZINC000580215559 1072437141 /nfs/dbraw/zinc/43/71/41/1072437141.db2.gz LWYASZWRADEVLC-STQMWFEESA-N 0 3 375.385 -0.710 20 5 GBBDHN COc1c(F)cc(S(=O)(=O)N2CCN3C(=O)[C@H](N)C[C@H]3C2)cc1[N+](=O)[O-] ZINC000581022949 1072925712 /nfs/dbraw/zinc/92/57/12/1072925712.db2.gz PIPBEMXIBUPRPN-GZMMTYOYSA-N 0 3 388.377 -0.325 20 5 GBBDHN COc1c(F)cc(S(=O)(=O)N2CCN3C(=O)[C@@H](N)C[C@@H]3C2)cc1[N+](=O)[O-] ZINC000581022950 1072926146 /nfs/dbraw/zinc/92/61/46/1072926146.db2.gz PIPBEMXIBUPRPN-KCJUWKMLSA-N 0 3 388.377 -0.325 20 5 GBBDHN COc1c(F)cc(S(=O)(=O)N2CCN3C(=O)[C@@H](N)C[C@H]3C2)cc1[N+](=O)[O-] ZINC000581022951 1072925908 /nfs/dbraw/zinc/92/59/08/1072925908.db2.gz PIPBEMXIBUPRPN-KWQFWETISA-N 0 3 388.377 -0.325 20 5 GBBDHN COc1c(F)cc(S(=O)(=O)N2CCN3C(=O)[C@H](N)C[C@@H]3C2)cc1[N+](=O)[O-] ZINC000581022952 1072925817 /nfs/dbraw/zinc/92/58/17/1072925817.db2.gz PIPBEMXIBUPRPN-LDYMZIIASA-N 0 3 388.377 -0.325 20 5 GBBDHN Cc1ccc([C@H](C)NC(=O)C(=O)N2CCN3C(=O)[C@H](N)C[C@H]3C2)cc1[N+](=O)[O-] ZINC000581440980 1072587137 /nfs/dbraw/zinc/58/71/37/1072587137.db2.gz YDGGLJFNEXVHNW-FPMFFAJLSA-N 0 3 389.412 -0.149 20 5 GBBDHN Cc1ccc([C@H](C)NC(=O)C(=O)N2CCN3C(=O)[C@H](N)C[C@@H]3C2)cc1[N+](=O)[O-] ZINC000581440981 1072587224 /nfs/dbraw/zinc/58/72/24/1072587224.db2.gz YDGGLJFNEXVHNW-IACUBPJLSA-N 0 3 389.412 -0.149 20 5 GBBDHN Cc1ccc([C@H](C)NC(=O)C(=O)N2CCN3C(=O)[C@@H](N)C[C@H]3C2)cc1[N+](=O)[O-] ZINC000581440982 1072931242 /nfs/dbraw/zinc/93/12/42/1072931242.db2.gz YDGGLJFNEXVHNW-UBHSHLNASA-N 0 3 389.412 -0.149 20 5 GBBDHN Cc1ccc([C@H](C)NC(=O)C(=O)N2CCN3C(=O)[C@@H](N)C[C@@H]3C2)cc1[N+](=O)[O-] ZINC000581440983 1072931051 /nfs/dbraw/zinc/93/10/51/1072931051.db2.gz YDGGLJFNEXVHNW-YUTCNCBUSA-N 0 3 389.412 -0.149 20 5 GBBDHN N[C@H]1C[C@H]2CN(C(=O)C(=O)NCCc3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000582371724 1072938316 /nfs/dbraw/zinc/93/83/16/1072938316.db2.gz KJFJSBYSMZQCSH-KBPBESRZSA-N 0 3 375.385 -0.976 20 5 GBBDHN N[C@H]1C[C@@H]2CN(C(=O)C(=O)NCCc3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000582371725 1072938375 /nfs/dbraw/zinc/93/83/75/1072938375.db2.gz KJFJSBYSMZQCSH-KGLIPLIRSA-N 0 3 375.385 -0.976 20 5 GBBDHN N[C@@H]1C[C@H]2CN(C(=O)C(=O)NCCc3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000582371726 1072342709 /nfs/dbraw/zinc/34/27/09/1072342709.db2.gz KJFJSBYSMZQCSH-UONOGXRCSA-N 0 3 375.385 -0.976 20 5 GBBDHN N[C@@H]1C[C@@H]2CN(C(=O)C(=O)NCCc3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000582371727 1072342328 /nfs/dbraw/zinc/34/23/28/1072342328.db2.gz KJFJSBYSMZQCSH-ZIAGYGMSSA-N 0 3 375.385 -0.976 20 5 GBBDHN COC(=O)CNC(=O)c1ccc(N2CCN3C(=O)[C@@H](N)C[C@@H]3C2)c([N+](=O)[O-])c1 ZINC000583035286 1072426206 /nfs/dbraw/zinc/42/62/06/1072426206.db2.gz ONSPVEPYOOIAKN-NEPJUHHUSA-N 0 3 391.384 -0.754 20 5 GBBDHN COC(=O)CNC(=O)c1ccc(N2CCN3C(=O)[C@H](N)C[C@H]3C2)c([N+](=O)[O-])c1 ZINC000583035293 1072427363 /nfs/dbraw/zinc/42/73/63/1072427363.db2.gz ONSPVEPYOOIAKN-NWDGAFQWSA-N 0 3 391.384 -0.754 20 5 GBBDHN COC(=O)CNC(=O)c1ccc(N2CCN3C(=O)[C@@H](N)C[C@H]3C2)c([N+](=O)[O-])c1 ZINC000583035294 1072426383 /nfs/dbraw/zinc/42/63/83/1072426383.db2.gz ONSPVEPYOOIAKN-RYUDHWBXSA-N 0 3 391.384 -0.754 20 5 GBBDHN COC(=O)CNC(=O)c1ccc(N2CCN3C(=O)[C@H](N)C[C@@H]3C2)c([N+](=O)[O-])c1 ZINC000583035295 1072426413 /nfs/dbraw/zinc/42/64/13/1072426413.db2.gz ONSPVEPYOOIAKN-VXGBXAGGSA-N 0 3 391.384 -0.754 20 5 GBBDHN COc1ccc(C(=O)NCC(=O)NC[C@@]2(O)CN3CCC2CC3)cc1[N+](=O)[O-] ZINC000583450677 1072462728 /nfs/dbraw/zinc/46/27/28/1072462728.db2.gz XBCJPNXHNILYQN-GOSISDBHSA-N 0 3 392.412 -0.094 20 5 GBBDHN COc1ccc(C(=O)NCC(=O)NC[C@]2(O)CN3CCC2CC3)cc1[N+](=O)[O-] ZINC000583450678 1072462478 /nfs/dbraw/zinc/46/24/78/1072462478.db2.gz XBCJPNXHNILYQN-SFHVURJKSA-N 0 3 392.412 -0.094 20 5 GBBDHN CCc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N1CCN2C(=O)[C@H](N)C[C@@H]2C1 ZINC000583704709 1072498132 /nfs/dbraw/zinc/49/81/32/1072498132.db2.gz OEXFAMBQCRLWAP-CHWSQXEVSA-N 0 3 375.385 -0.134 20 5 GBBDHN CCc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N1CCN2C(=O)[C@@H](N)C[C@@H]2C1 ZINC000583704710 1072497511 /nfs/dbraw/zinc/49/75/11/1072497511.db2.gz OEXFAMBQCRLWAP-OLZOCXBDSA-N 0 3 375.385 -0.134 20 5 GBBDHN CCc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N1CCN2C(=O)[C@H](N)C[C@H]2C1 ZINC000583704711 1072498427 /nfs/dbraw/zinc/49/84/27/1072498427.db2.gz OEXFAMBQCRLWAP-QWHCGFSZSA-N 0 3 375.385 -0.134 20 5 GBBDHN CCc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)N1CCN2C(=O)[C@@H](N)C[C@H]2C1 ZINC000583704712 1072496995 /nfs/dbraw/zinc/49/69/95/1072496995.db2.gz OEXFAMBQCRLWAP-STQMWFEESA-N 0 3 375.385 -0.134 20 5 GBBDHN O=[N+]([O-])c1cnn(C[C@H](O)CN2CCC[C@@H](CNS(=O)(=O)C3CC3)C2)c1 ZINC000584433722 1072559496 /nfs/dbraw/zinc/55/94/96/1072559496.db2.gz NMMGSNBUZBVEBB-GXTWGEPZSA-N 0 3 387.462 -0.054 20 5 GBBDHN O=[N+]([O-])c1cnn(C[C@@H](O)CN2CCC[C@@H](CNS(=O)(=O)C3CC3)C2)c1 ZINC000584433723 1072559875 /nfs/dbraw/zinc/55/98/75/1072559875.db2.gz NMMGSNBUZBVEBB-JSGCOSHPSA-N 0 3 387.462 -0.054 20 5 GBBDHN O=[N+]([O-])c1cnn(C[C@@H](O)CN2CCC[C@H](CNS(=O)(=O)C3CC3)C2)c1 ZINC000584433724 1072559605 /nfs/dbraw/zinc/55/96/05/1072559605.db2.gz NMMGSNBUZBVEBB-OCCSQVGLSA-N 0 3 387.462 -0.054 20 5 GBBDHN O=[N+]([O-])c1cnn(C[C@H](O)CN2CCC[C@H](CNS(=O)(=O)C3CC3)C2)c1 ZINC000584433725 1072559914 /nfs/dbraw/zinc/55/99/14/1072559914.db2.gz NMMGSNBUZBVEBB-TZMCWYRMSA-N 0 3 387.462 -0.054 20 5 GBBDHN CS(=O)(=O)N1CC(CNCCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000591761374 530420823 /nfs/dbraw/zinc/42/08/23/530420823.db2.gz FQUAUPBCAGDGCR-UHFFFAOYSA-N 0 3 377.444 -0.151 20 5 GBBDHN CC(C(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])S(C)(=O)=O ZINC000603659741 530137118 /nfs/dbraw/zinc/13/71/18/530137118.db2.gz XKAAQBPCTCRKLT-SECBINFHSA-N 0 3 393.443 -0.041 20 5 GBBDHN CC(C(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])S(C)(=O)=O ZINC000603659742 530137059 /nfs/dbraw/zinc/13/70/59/530137059.db2.gz XKAAQBPCTCRKLT-VIFPVBQESA-N 0 3 393.443 -0.041 20 5 GBBDHN O=C(CN1CCCC1)N1CCN(C(=O)NCCn2cc([N+](=O)[O-])cn2)CC1 ZINC000610864361 1072268771 /nfs/dbraw/zinc/26/87/71/1072268771.db2.gz YJHBGQZMDFUJKB-UHFFFAOYSA-N 0 3 379.421 -0.259 20 5 GBBDHN NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCN(C(=O)CN2CCCC2)CC1 ZINC000728569124 1072466511 /nfs/dbraw/zinc/46/65/11/1072466511.db2.gz MCXRPAZXTPUHHK-UHFFFAOYSA-N 0 3 397.457 -0.013 20 5 GBBDHN C[N@H+]1CCC[C@@H]1C(=O)N1CCN(c2nccc(-c3nnn[n-]3)c2[N+](=O)[O-])CC1 ZINC000821623412 607035565 /nfs/dbraw/zinc/03/55/65/607035565.db2.gz LDKZSRZTWGGUJZ-GFCCVEGCSA-N 0 3 387.404 -0.087 20 5 GBBDHN C[N@@H+]1CCC[C@@H]1C(=O)N1CCN(c2nccc(-c3nnn[n-]3)c2[N+](=O)[O-])CC1 ZINC000821623412 607035562 /nfs/dbraw/zinc/03/55/62/607035562.db2.gz LDKZSRZTWGGUJZ-GFCCVEGCSA-N 0 3 387.404 -0.087 20 5 GBBDHN C[N@H+]1CCC[C@H]1C(=O)N1CCN(c2nccc(-c3nnn[n-]3)c2[N+](=O)[O-])CC1 ZINC000821623413 607035603 /nfs/dbraw/zinc/03/56/03/607035603.db2.gz LDKZSRZTWGGUJZ-LBPRGKRZSA-N 0 3 387.404 -0.087 20 5 GBBDHN C[N@@H+]1CCC[C@H]1C(=O)N1CCN(c2nccc(-c3nnn[n-]3)c2[N+](=O)[O-])CC1 ZINC000821623413 607035601 /nfs/dbraw/zinc/03/56/01/607035601.db2.gz LDKZSRZTWGGUJZ-LBPRGKRZSA-N 0 3 387.404 -0.087 20 5 GBBDHN O=C(C[NH+]1CCCC1)N1CCN(c2nccc(-c3nnn[n-]3)c2[N+](=O)[O-])CC1 ZINC000822997858 606707216 /nfs/dbraw/zinc/70/72/16/606707216.db2.gz WFROOSJZBYMBJH-UHFFFAOYSA-N 0 3 387.404 -0.086 20 5 GBBDHN CN(C)CCONC(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000833860072 638030303 /nfs/dbraw/zinc/03/03/03/638030303.db2.gz YSHYWHAGPGDNRE-UHFFFAOYSA-N 0 3 375.407 -0.346 20 5 GBBDHN COCCN(C)CCN1C[C@H](NC(=O)[C@@H](O)c2cccc([N+](=O)[O-])c2)CC1=O ZINC001629140928 1070803982 /nfs/dbraw/zinc/80/39/82/1070803982.db2.gz KDOOBLCWVTWENM-PBHICJAKSA-N 0 3 394.428 -0.077 20 5 GBBDHN COCCN(C)CCN1C[C@H](NC(=O)[C@H](O)c2cccc([N+](=O)[O-])c2)CC1=O ZINC001629140929 1070805497 /nfs/dbraw/zinc/80/54/97/1070805497.db2.gz KDOOBLCWVTWENM-RHSMWYFYSA-N 0 3 394.428 -0.077 20 5 GBBDHN COCCN(C)CCN1C[C@@H](NC(=O)[C@H](O)c2cccc([N+](=O)[O-])c2)CC1=O ZINC001629140930 1070804600 /nfs/dbraw/zinc/80/46/00/1070804600.db2.gz KDOOBLCWVTWENM-WMLDXEAASA-N 0 3 394.428 -0.077 20 5 GBBDHN COCCN(C)CCN1C[C@@H](NC(=O)[C@@H](O)c2cccc([N+](=O)[O-])c2)CC1=O ZINC001629140931 1070805645 /nfs/dbraw/zinc/80/56/45/1070805645.db2.gz KDOOBLCWVTWENM-YOEHRIQHSA-N 0 3 394.428 -0.077 20 5 GBBDHN COCCN1CC[C@@H](NC(=O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC001629357428 1070814422 /nfs/dbraw/zinc/81/44/22/1070814422.db2.gz WLXXAICYVTWHIY-GFCCVEGCSA-N 0 3 386.430 -0.290 20 5 GBBDHN COCCN1CC[C@H](NC(=O)CNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC001629357429 1070813567 /nfs/dbraw/zinc/81/35/67/1070813567.db2.gz WLXXAICYVTWHIY-LBPRGKRZSA-N 0 3 386.430 -0.290 20 5 GBBDHN CN(C)CCN1C[C@@H](C(=O)N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)CC1=O ZINC001634055740 1070998498 /nfs/dbraw/zinc/99/84/98/1070998498.db2.gz IZJPBXDOAYODGC-YSVLISHTSA-N 0 3 394.428 -0.485 20 5 GBBDHN O=C(CNC(=O)NCc1ccc([N+](=O)[O-])cc1)N[C@H](CO)CN1CCCC1 ZINC001636962270 1071108385 /nfs/dbraw/zinc/10/83/85/1071108385.db2.gz MNVGVZWMEAODNK-AWEZNQCLSA-N 0 3 379.417 -0.033 20 5 GBBDHN O=C(CNC(=O)NCc1ccc([N+](=O)[O-])cc1)N[C@@H](CO)CN1CCCC1 ZINC001636962271 1071108290 /nfs/dbraw/zinc/10/82/90/1071108290.db2.gz MNVGVZWMEAODNK-CQSZACIVSA-N 0 3 379.417 -0.033 20 5 GBBDHN COCCN(C)CCN1C[C@H](NC(=O)Cn2c(C)ncc2[N+](=O)[O-])CC1=O ZINC001642000869 1071288443 /nfs/dbraw/zinc/28/84/43/1071288443.db2.gz VIELRCODBBJTTQ-CYBMUJFWSA-N 0 3 382.421 -0.605 20 5 GBBDHN COCCN(C)CCN1C[C@@H](NC(=O)Cn2c(C)ncc2[N+](=O)[O-])CC1=O ZINC001642000870 1071288615 /nfs/dbraw/zinc/28/86/15/1071288615.db2.gz VIELRCODBBJTTQ-ZDUSSCGKSA-N 0 3 382.421 -0.605 20 5 GBBDHN CN(CC(=O)N1CC(N[C@@H]2CCOC2)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001647773382 1071452902 /nfs/dbraw/zinc/45/29/02/1071452902.db2.gz SVORJNVDPBCMLR-GFCCVEGCSA-N 0 3 398.441 -0.195 20 5 GBBDHN CN(CC(=O)N1CC(N[C@H]2CCOC2)C1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001647773383 1071452923 /nfs/dbraw/zinc/45/29/23/1071452923.db2.gz SVORJNVDPBCMLR-LBPRGKRZSA-N 0 3 398.441 -0.195 20 5 GBBDHN CCN1CCN(C2CN(C(=O)c3ccc(S(N)(=O)=O)c([N+](=O)[O-])c3)C2)CC1 ZINC001652629191 1071542264 /nfs/dbraw/zinc/54/22/64/1071542264.db2.gz ZOBYLBOSKMCXHC-UHFFFAOYSA-N 0 3 397.457 -0.296 20 5 GBBDHN O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)N1CC(N[C@@H]2CCOC2)C1 ZINC001652690893 1071543379 /nfs/dbraw/zinc/54/33/79/1071543379.db2.gz ORYNVSYTBJGEBK-LLVKDONJSA-N 0 3 376.369 -0.091 20 5 GBBDHN O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)N1CC(N[C@H]2CCOC2)C1 ZINC001652690894 1071543287 /nfs/dbraw/zinc/54/32/87/1071543287.db2.gz ORYNVSYTBJGEBK-NSHDSACASA-N 0 3 376.369 -0.091 20 5 GBBDHN O=C(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])N1CC(N[C@@H]2CCOC2)C1 ZINC001652690981 1071543064 /nfs/dbraw/zinc/54/30/64/1071543064.db2.gz QEJKWXZCBZUAQO-LLVKDONJSA-N 0 3 384.414 -0.538 20 5 GBBDHN O=C(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])N1CC(N[C@H]2CCOC2)C1 ZINC001652690982 1071543355 /nfs/dbraw/zinc/54/33/55/1071543355.db2.gz QEJKWXZCBZUAQO-NSHDSACASA-N 0 3 384.414 -0.538 20 5 GBBDHN O=C(NCC(=O)N1CC(N[C@@H]2CCOC2)C1)NCc1ccc([N+](=O)[O-])cc1 ZINC001652691025 1071543789 /nfs/dbraw/zinc/54/37/89/1071543789.db2.gz RGAXMGOBMOUKBP-CYBMUJFWSA-N 0 3 377.401 -0.017 20 5 GBBDHN O=C(NCC(=O)N1CC(N[C@H]2CCOC2)C1)NCc1ccc([N+](=O)[O-])cc1 ZINC001652691026 1071543020 /nfs/dbraw/zinc/54/30/20/1071543020.db2.gz RGAXMGOBMOUKBP-ZDUSSCGKSA-N 0 3 377.401 -0.017 20 5 GBBDHN